GENERAL INFO

Title: IP_OCN_C
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69777
Program: TURBOMOLE 7.0
Author: Aragay, Gemma
Formula: C98H109N19O4
Calculation type: Geometry optimization
Method(s): DFT (b-p, ri-j, gridsize:m3)

ATOM INFO

Atomic coordinates [Å] (optimized)

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Symmetry
Symmetry group of the molecule c1
Symmetry operators: c1(z)
Charge -0
Multiplicity 1

Bond distances

Atom1 Atom2 Distance
C1 C77 1.551813
C1 C39 1.519296
C1 C58 1.539108
C1 C2 1.520356
C2 C3 1.395137
C2 N6 1.384071
C3 H18 1.094387
C3 C4 1.431378
C4 H19 1.094699
C4 C5 1.393360
C5 C14 1.521550
C5 N6 1.385710
N6 H33 1.028148
C7 C42 1.517153
C7 C15 1.543597
C7 C64 1.545072
C7 C8 1.521239
C8 C9 1.393306
C8 N12 1.385762
C9 C10 1.431267
C9 H20 1.094575
C10 C11 1.395036
C10 H21 1.094411
C11 C13 1.520184
C11 N12 1.384099
N12 H32 1.028190
C13 C78 1.551974
C13 C34 1.518874
C13 C61 1.539034
C14 C17 1.543493
C14 C37 1.516659
C14 C16 1.544779
C15 C28 1.411549
C15 C24 1.407068
C16 H23 1.106241
C16 H67 1.107089
C16 H22 1.106176
C17 C50 1.407151
C17 C51 1.411630
C24 H29 1.100143
C24 C25 1.402987
C25 H169 1.101265
C25 C26 1.403541
C26 C27 1.405644
C26 N69 1.422418
C27 C28 1.395404
C27 H30 1.097459
C28 H31 1.099630
C34 C35 1.394477
C34 N38 1.385721
C35 C36 1.429525
C35 H44 1.094199
C36 H45 1.094360
C36 C37 1.393229
C37 N38 1.386592
N38 H46 1.029037
C39 C40 1.394524
C39 N43 1.385824
C40 C41 1.429378
C40 H47 1.094114
C41 C42 1.393211
C41 H48 1.094399
C42 N43 1.386715
N43 H49 1.029399
C50 C54 1.403216
C50 H55 1.099914
C51 C52 1.395133
C51 H56 1.099861
C52 H57 1.097553
C52 C53 1.405623
C53 N70 1.422246
C53 C54 1.403132
C54 H170 1.101604
C58 H68 1.107130
C58 H59 1.106861
C58 H60 1.107157
C61 H62 1.106871
C61 H63 1.107281
C61 H71 1.107120
C64 H72 1.107142
C64 H65 1.106203
C64 H66 1.106399
N69 N73 1.356557
N69 C158 1.367706
N70 N74 1.356525
N70 C157 1.367787
N73 N75 1.309164
N74 N76 1.309006
N75 C154 1.378350
N76 C153 1.378120
C77 H80 1.106484
C77 H81 1.108339
C77 H79 1.108828
C78 H84 1.108490
C78 H83 1.106559
C78 H82 1.108692
C85 C123 1.521723
C85 C86 1.520517
C85 C161 1.557087
C85 C142 1.538845
C86 N90 1.382272
C86 C87 1.400136
C87 H102 1.094756
C87 C88 1.431672
C88 C89 1.396426
C88 H103 1.094666
C89 C98 1.518352
C89 N90 1.382067
N90 H117 1.047640
C91 C92 1.518276
C91 C99 1.546145
C91 C148 1.544130
C91 C126 1.521526
C92 C93 1.396368
C92 N96 1.382271
C93 C94 1.431711
C93 H104 1.094609
C94 C95 1.399885
C94 H105 1.094795
C95 N96 1.382425
C95 C97 1.520454
N96 H116 1.047877
C97 C162 1.556965
C97 C145 1.538797
C97 C118 1.521571
C98 C100 1.544372
C98 C101 1.546617
C98 C121 1.521416
C99 C112 1.408437
C99 C108 1.409007
C100 H151 1.108492
C100 H107 1.106094
C100 H106 1.105884
C101 C135 1.408516
C101 C134 1.409231
C108 H113 1.099670
C108 C109 1.394127
C109 H171 1.099006
C109 C110 1.411425
C110 C111 1.409534
C110 C153 1.463903
C111 C112 1.402758
C111 H114 1.100479
C112 H115 1.100186
C118 C119 1.400573
C118 N122 1.381720
C119 H128 1.094725
C119 C120 1.432809
C120 C121 1.395660
C120 H129 1.094672
C121 N122 1.382467
N122 H130 1.046943
C123 C124 1.400325
C123 N127 1.381585
C124 C125 1.432648
C124 H131 1.094731
C125 H132 1.094752
C125 C126 1.395711
C126 N127 1.382638
N127 H133 1.046916
C134 H139 1.099697
C134 C138 1.394342
C135 C136 1.402944
C135 H140 1.100000
C136 C137 1.409644
C136 H141 1.100285
C137 C138 1.411609
C137 C154 1.464251
C138 H172 1.098962
C142 H143 1.107761
C142 H144 1.106662
C142 H152 1.106655
C145 H146 1.107594
C145 H155 1.106656
C145 H147 1.106548
C148 H156 1.108335
C148 H150 1.105939
C148 H149 1.106008
C153 C157 1.395977
C154 C158 1.396008
C157 H159 1.092058
C158 H160 1.091954
C161 H165 1.108451
C161 H164 1.107699
C161 H163 1.108078
C162 H166 1.108037
C162 H168 1.108576
C162 H167 1.107687
C173 C174 1.403738
C173 H190 1.100001
C173 C178 1.403690
C174 C175 1.398187
C174 C180 1.512529
C175 H191 1.094074
C175 N176 1.371242
N176 O187 1.318983
N176 C177 1.371081
C177 C178 1.398014
C177 H192 1.094002
C178 C179 1.512157
C179 O182 1.242986
C179 N183 1.355759
C180 O181 1.243004
C180 N185 1.355474
N183 H188 1.039418
N183 C184 1.447556
C184 H194 1.110104
C184 H195 1.110409
C184 H193 1.105851
N185 H189 1.039648
N185 C186 1.447314
C186 H198 1.110043
C186 H197 1.105830
C186 H196 1.110229
N199 C202 1.522073
N199 C200 1.528509
N199 C201 1.527748
N199 C203 1.522726
C200 H215 1.104030
C200 C205 1.516559
C200 H204 1.105484
C201 H207 1.105657
C201 H206 1.104532
C201 C208 1.516717
C202 H210 1.106170
C202 H211 1.106093
C202 C209 1.518291
C203 H213 1.106141
C203 C212 1.517479
C203 H214 1.106270
C205 H217 1.107398
C205 H216 1.103952
C205 H218 1.107509
C208 H221 1.107418
C208 H220 1.107172
C208 H219 1.103523
C209 H224 1.107575
C209 H222 1.107702
C209 H223 1.107344
C212 H226 1.107734
C212 H227 1.107509
C212 H225 1.107624
N228 C229 1.219900
C229 O230 1.198012

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x -1299.812495 1300.196895 0.384400
y 9590.531547 -9579.918052 10.613495
z 6026.467015 -6025.614406 0.852609
μ [Debye] 27.0813

Quadrupole moment

NUC ELEC TOTAL
xx 20374.457186 -20910.913011 -536.455825
yy 230926.786102 -231155.526791 -228.740689
zz 60440.666859 -60957.639909 -516.973050
xy -10829.464904 10819.908178 -9.556726
xz -11035.856143 11040.415178 4.559035
yz 75909.200531 -75820.508584 88.691947
1/3 trace -427.389855
Anisotropy 336.166879

Orbitals specifications

Serial 1
Label a
Occupied orbitals 431
Secondary orbitals 1808
Number of basis functions 2239

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy b-p -5138.520602652 Eh
Empirical dispersive energy correction -0.712095523


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